cclib-users

[cclib-users] How to use cclib

[Alexis O. C. <ao...@is...>]

Dear cclib user
I am a new user of the code and I need help.
How I can obtain the requested information to cclib?
For example. How I can print the atom coordinates or the result of MPA.

Thank you
Alexis

Re: [cclib-users] How to use cclib

[Adam T. <a-t...@st...>]

Hi Alexis,

There is a wiki for cclib. Specifically, you can find a tutorial at  
http://cclib.sourceforge.net/wiki/index.php/Using_cclib. Hopefully  
you find the information there useful.

Adam

On Oct 11, 2007, at 1:02 PM, Alexis Otero Calvi wrote:

> Dear cclib user
> I am a new user of the code and I need help.
> How I can obtain the requested information to cclib?
> For example. How I can print the atom coordinates or the result of  
> MPA.
>
> Thank you
> Alexis
>
>
>
>
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Re: [cclib-users] How to use cclib

[Noel O'B. <bao...@gm...>]

cclib is a Python library, so you need to write a Python script, for example:

from cclib import ccopen
p = ccopen("myoutputfile.log")
p.parse()
print p.atomcoords[0]

This program prints the atom coordinates of the first atom in the molecule.

Noel

On 11/10/2007, Alexis Otero Calvi <ao...@is...> wrote:
> Dear cclib user
> I am a new user of the code and I need help.
> How I can obtain the requested information to cclib?
> For example. How I can print the atom coordinates or the result of MPA.
>
> Thank you
> Alexis
>
>
>
>
> -------------------------------------------------------------------------
> This SF.net email is sponsored by: Splunk Inc.
> Still grepping through log files to find problems?  Stop.
> Now Search log events and configuration files using AJAX and a browser.
> Download your FREE copy of Splunk now >> http://get.splunk.com/
> _______________________________________________
> cclib-users mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-users
>